Molecule

ID:61662

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃OS
Molecular Mass
215.31578
Exact Mass
215.10923318
Charge
0
InChI
InChI=1S/C9H17N3OS/c13-9-10-1-2-12(9)4-3-11-5-7-14-8-6-11/h1-8H2,(H,10,13)
InChIKey
FAQHBYPVKKSELK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1CCN1CCSCC1
Isomeric Smiles
C1(=O)N(CCN2CCSCC2)CCN1
Calculated Properties
JChem
Acid pKa
14.257678
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6063817
LogD (pH = 7.4)
-0.9198381
Log P
-0.48452732
Molar Refractivity
59.2429
Polarizability
22.79603
Polar Surface Area
35.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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